CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187768 (102170)

Formula C₄₁H₇₂O₃

MW 613.02

InChIKey ZREKAWAROKJCRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 116

Rotat_Bonds 35

Unbranched_Chain 33

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 16.78

logP 13.6715

PSA 46.53

MR 198.472

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.84579

PM7_Total_Energy_ev -6897.31947

PM7_Electronic_Energy_ev -79688.19986

PM7_Dipole_Debye 1.23354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 717.28

PM7_COSMO_Volue_cubic_ang 925.23

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.93190041409075

OPENEYE_Name dotriacontyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O

InChI 1/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3

InChI_3D 1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+

AuxInfo 1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,2,7,3,4,8,41,5,6,9,43,42,44/E:(32,33)(35,36)/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;d9;s6;s9s41;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-35,0;1.7321,-34,0;1.7321,-33,0;1.7321,-32,0;1.7321,-31,0;1.7321,-30,0;1.7321,-29,0;1.7321,-28,0;1.7321,-27,0;1.7321,-26,0;1.7321,-25,0;1.7321,-24,0;1.7321,-23,0;1.7321,-22,0;1.7321,-21,0;1.7321,-20,0;1.7321,-19,0;1.7321,-18,0;1.7321,-17,0;1.7321,-16,0;1.7321,-15,0;1.7321,-14,0;1.7321,-13,0;1.7321,-12,0;1.7321,-11,0;1.7321,-10,0;1.7321,-9,0;1.7321,-8,0;1.7321,-7,0;1.7321,-6,0;1.7321,-5,0;1.7321,-4,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-35,0;2.2321,-35,0;1.7321,-35.5,0;2.2321,-34,0;1.2321,-34,0;2.2321,-33,0;1.2321,-33,0;2.2321,-32,0;1.2321,-32,0;2.2321,-31,0;1.2321,-31,0;2.2321,-30,0;1.2321,-30,0;2.2321,-29,0;1.2321,-29,0;2.2321,-28,0;1.2321,-28,0;2.2321,-27,0;1.2321,-27,0;2.2321,-26,0;1.2321,-26,0;2.2321,-25,0;1.2321,-25,0;2.2321,-24,0;1.2321,-24,0;2.2321,-23,0;1.2321,-23,0;2.2321,-22,0;1.2321,-22,0;2.2321,-21,0;1.2321,-21,0;1.2321,-20,0;2.2321,-20,0;1.2321,-19,0;2.2321,-19,0;1.2321,-18,0;2.2321,-18,0;1.2321,-17,0;2.2321,-17,0;1.2321,-16,0;2.2321,-16,0;1.2321,-15,0;2.2321,-15,0;1.2321,-14,0;2.2321,-14,0;1.2321,-13,0;2.2321,-13,0;1.2321,-12,0;2.2321,-12,0;1.2321,-11,0;2.2321,-11,0;1.2321,-10,0;2.2321,-10,0;1.2321,-9,0;2.2321,-9,0;1.2321,-8,0;2.2321,-8,0;1.2321,-7,0;2.2321,-7,0;1.2321,-6,0;2.2321,-6,0;1.2321,-5,0;2.2321,-5,0;1.2321,-4,0;2.2321,-4,0;-.433,3.2604,0;

Duplicates ChEBI187768

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187768.sdf

Formula	C₄₁H₇₂O₃
MW	613.02
InChIKey	ZREKAWAROKJCRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	116
Rotat_Bonds	35
Unbranched_Chain	33
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	16.78
logP	13.6715
PSA	46.53
MR	198.472
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.84579
PM7_Total_Energy_ev	-6897.31947
PM7_Electronic_Energy_ev	-79688.19986
PM7_Dipole_Debye	1.23354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	717.28
PM7_COSMO_Volue_cubic_ang	925.23
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.93190041409075
OPENEYE_Name	dotriacontyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O
InChI	1/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3
InChI_3D	1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+
AuxInfo	1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,2,7,3,4,8,41,5,6,9,43,42,44/E:(32,33)(35,36)/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;d9;s6;s9s41;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-35,0;1.7321,-34,0;1.7321,-33,0;1.7321,-32,0;1.7321,-31,0;1.7321,-30,0;1.7321,-29,0;1.7321,-28,0;1.7321,-27,0;1.7321,-26,0;1.7321,-25,0;1.7321,-24,0;1.7321,-23,0;1.7321,-22,0;1.7321,-21,0;1.7321,-20,0;1.7321,-19,0;1.7321,-18,0;1.7321,-17,0;1.7321,-16,0;1.7321,-15,0;1.7321,-14,0;1.7321,-13,0;1.7321,-12,0;1.7321,-11,0;1.7321,-10,0;1.7321,-9,0;1.7321,-8,0;1.7321,-7,0;1.7321,-6,0;1.7321,-5,0;1.7321,-4,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-35,0;2.2321,-35,0;1.7321,-35.5,0;2.2321,-34,0;1.2321,-34,0;2.2321,-33,0;1.2321,-33,0;2.2321,-32,0;1.2321,-32,0;2.2321,-31,0;1.2321,-31,0;2.2321,-30,0;1.2321,-30,0;2.2321,-29,0;1.2321,-29,0;2.2321,-28,0;1.2321,-28,0;2.2321,-27,0;1.2321,-27,0;2.2321,-26,0;1.2321,-26,0;2.2321,-25,0;1.2321,-25,0;2.2321,-24,0;1.2321,-24,0;2.2321,-23,0;1.2321,-23,0;2.2321,-22,0;1.2321,-22,0;2.2321,-21,0;1.2321,-21,0;1.2321,-20,0;2.2321,-20,0;1.2321,-19,0;2.2321,-19,0;1.2321,-18,0;2.2321,-18,0;1.2321,-17,0;2.2321,-17,0;1.2321,-16,0;2.2321,-16,0;1.2321,-15,0;2.2321,-15,0;1.2321,-14,0;2.2321,-14,0;1.2321,-13,0;2.2321,-13,0;1.2321,-12,0;2.2321,-12,0;1.2321,-11,0;2.2321,-11,0;1.2321,-10,0;2.2321,-10,0;1.2321,-9,0;2.2321,-9,0;1.2321,-8,0;2.2321,-8,0;1.2321,-7,0;2.2321,-7,0;1.2321,-6,0;2.2321,-6,0;1.2321,-5,0;2.2321,-5,0;1.2321,-4,0;2.2321,-4,0;-.433,3.2604,0;
Duplicates	ChEBI187768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187768.sdf